3-methylcholanthrene

Description

3-methylcholanthrene · CAS 56-49-5 · C21H16. UNII 214U33M1RL. Boiling Point: 536 °F at 80 mmHg (NTP, 1992); Boiling Point: 280 °C at 80 mm Hg; Melting Point: 354 to 356 °F (NTP, 1992).

Identification

CAS Registry Number	56-49-5
PubChem CID	1674
Molecular formula	C21H16
IUPAC name	3-methyl-1,2-dihydrobenzo[j]aceanthrylene
UNII (FDA)	214U33M1RL

Computed Descriptors

Molecular Weight	268.4
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	268.125200510
Monoisotopic Mass	268.125200510
Topological Polar Surface Area	0
Heavy Atom Count	21
Formal Charge	0

Physical & Chemical Properties

Boiling Point	536 °F at 80 mmHg (NTP, 1992)
Boiling Point	280 °C at 80 mm Hg
Melting Point	354 to 356 °F (NTP, 1992)
Melting Point	178 °C
Melting Point	180 °C
Solubility	In water, 2.9X10-3 mg/L at 25 °C
Density	1.28 g/cu cm at 20 °C
Density	1.28 @ 20°C
Vapor Pressure	6.85e-07 mmHg at 68 °F (NTP, 1992)
Vapor Pressure	0.0000038 [mmHg]

Physical description & handling notes

• 3-methylcholanthrene appears as yellow crystals or solid. (NTP, 1992)
• Pale yellow solid; [Merck Index] Faintly yellow fine crystals; [Aldrich MSDS]
• Yellow needles from benzene
• Yellow crystals
• Pale yellow, slender prisms from benzene plus ether
• less than 0.1 mg/mL at 64 °F (NTP, 1992)

Regulatory Status

GHS notification summary	2.4% (1 / 42)

GHS Hazard Classification

GHS notification summary	2.4% (1 / 42)
Reported hazard statements	H350 (92.9%), H413 (92.9%)

Documented Uses

• Used in cancer research; [Merck Index]
• Experimentally in cancer research
• Used in research to induce specific forms of cytochrome p450 (MC1 and 2).
• From desoxycholic acid ... . From cholic acid ... . Methylcholanthrene has been produced also by an unusual pyrolytic degradation of cholesterol derivatives.
• From bile acids via 1,2-benzanthracene.
• (1982) NOT PRODUCED COMMERCIALLY IN USA

Synonyms

3-methylcholanthrene; 56-49-5; Methylcholanthrene; 20-Methylcholanthrene; 3-methyl-1,2-dihydrocyclopenta[ij]tetraphene; 3-MCA; 3-Methoxycholanthrene; 20-MC; 3-MeCA; Cholanthrene, 3-methyl-; 1,2-Dihydro-3-methylbenz(j)aceanthrylene; DTXSID0020862; Benz(j)aceanthrylene, 1,2-dihydro-3-methyl-; Benz[j]aceanthrylene, 1,2-dihydro-3-methyl-; 1,2-dihydro-3-methylbenz[j]aceanthrylene; CHEBI:34342

Frequently Asked Questions

What are the CAS number and molecular formula of 3-methylcholanthrene?

CAS 56-49-5; molecular formula C21H16; molecular weight — g/mol.

What other names is 3-methylcholanthrene known by?

3-methylcholanthrene, 56-49-5, Methylcholanthrene, 20-Methylcholanthrene, 3-methyl-1,2-dihydrocyclopenta[ij]tetraphene, 3-MCA.

Is 3-methylcholanthrene classified as hazardous?

2.4% of GHS notifications report no hazard classification (1 of 42).

What are the key physical properties of 3-methylcholanthrene?

Boiling Point: 536 °F at 80 mmHg (NTP, 1992); Boiling Point: 280 °C at 80 mm Hg; Melting Point: 354 to 356 °F (NTP, 1992); Melting Point: 178 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.